66045161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 10 11 15 8 7 8 16 17 8 9 18 19 10 20 21 11 12 22 23 13 14 24 15 25 15 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6.3301 2 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 2.866 4.5981 2.866 4.5981 3.732 4.386 3.9875 3.52 3.1215 5.6762 6.0747 5.252 4.8535 5.135 2.3291 5.135 3.75 -0.75 -3.75 0.25 1.75 0.25 2.25 0.75 -0.75 3.25 -1.25 -1.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.8326 0.1423 1.6674 2.3577 3.8326 3.1423 -0.94 -2.56 -2.56 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002005000888010002880820328117108020002080000888070888C08E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-1-(2,4-dichlorophenyl)pentan-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-1-(2,4-dichlorophenyl)-2-pentanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-1-(2,4-dichlorophenyl)pentan-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-1-(2,4-dichlorophenyl)pentan-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloranyl-1-(2,4-dichlorophenyl)pentan-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-1-(2,4-dichlorophenyl)pentan-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11Cl3O/c12-5-1-2-10(15)6-8-3-4-9(13)7-11(8)14/h3-4,7H,1-2,5-6H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YMQZMTVTVAOAPF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.987548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)CC(=O)CCCCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)CC(=O)CCCCl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.987548 15 0 0 0 0 0 0 0 1 -1